Since cancer cells are different from normal cells in many aspects, there exists a well-defined molecular mechanism differentiating cancer (immortal) cells from adult (differentiated, mortal) cells. We will call it Cancer-Specific Molecular Machinery (CSMM). By definition, CSMM is common for many (perhaps, all) types of cancer.
CSMM is present not only in tumor cells and cancer cell lines, but also in cancer stem cells, and it different from the pluripotency machinery in “normal” stem cells.
CSMM can be targeted by small molecule drugs. In other words, it is possible to find a small molecule that will be toxic for most/all cancer cells and much less toxic for normal cells.
Among the >100,000 molecules NCI has already tested on the NCI-60 cell panel, some of the molecules are already targeting CSMM, albeit inefficiently.
By bioinformatic analysis of NCI-60 datasets, it is possible to identify a group of molecules enriched with the CSMM-targeting molecules. We will call this group CSMM-targeting candidates.
Based on the identified CSMM-targeting candidates and NCI-60 data, it is possible to build empirical models of CSMM-targeting molecules with sufficient predictive power for meaningful prediction of their Efficacy E, Unspecificity U and Safety S.
Based on the above predictions for millions of molecules generated in silico based on the best CSMM-targeting candidates, it is possible to identify most promising candidates.
Synthesize these candidate molecules and test their activity and unspecificity on cell panels, including the NCI-60 panel.
Provided E and U are high, find the protein targets and mechanism(s) of action of these molecules using the FITExP method (expression-based analysis).
Confirm the protein targets of these molecules using the SITExP method (solubility-based analysis).
Based on these results, test the hypothesis 1.
Determine the toxicity of the candidate molecules on normal stem cells, thus testing the hypothesis 2.
Provided the targets and the mechanisms are novel and look like a plausible CSMM candidate, determine experimentally the safety S of the novel molecules, thus testing the hypotheses 3-7.
“Seed” selection (ACh).
Clustering by MOA (ACh).
For each of the selected candidate molecules, an activity spectrum (AS) will be calculated using PASS software. Then the molecules will be clustered by similarity (correlation or covariation) of AS. One or two most consistent and large clusters will be selected (expected to comprise 20-50 molecules each).
Cluster enrichment and candidate selection (ACh).
Experimental validation (AS).
The seeds from each cluster will be ordered (or synthesized) and tested in the lab on at least three different cancer cell lines (HCT116, RKO and A375(?)). Experimental IC50 values will be determined. All hits found to be active will be sent to NCI-60 for testing on 60 cell lines.
Targets and MOA identification (AS and ACh).
FITExP and SITExP methods will be used to identify the targets and MOA of the verified hits.
Novel target validation (AS).
Novel target candidates identified by UTIExP will be validated using siRNA.
Safety of novel molecules (AS; outsourced).
Determine the toxicity of the candidate molecules on normal stem cells. Safety of novel molecules for animals will be tested by commercial labs.
# For inline graphics
%pylab inline
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
Draw.DrawingOptions.elemDict[0]=(0.,0.,0.) # draw dummy atoms in black
from rdkit.Chem import PandasTools
from rdkit.Chem import AllChem as Chem
from rdkit.Chem import DataStructs
# Pandas and Numpy - musthave
import pandas as pd
import numpy as np
%config InlineBackend.figure_format='retina'
# Love this!
import mpld3
mpld3.enable_notebook()
from IPython.display import display
from IPython.display import display_pretty, display_html, HTML, Javascript, Image
pd.options.display.mpl_style = 'default'
pd.options.display.float_format = '{:.2f}'.format
rcParams['figure.figsize'] = 12,9
import warnings
warnings.filterwarnings('ignore')
HTML('''<script>
code_show=true;
function code_toggle() {
if (code_show){
$('div.input').hide();
} else {
$('div.input').show();
}
code_show = !code_show
}
$( document ).ready(code_toggle);
</script>
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click <a href="javascript:code_toggle()">here</a>.''')
Populating the interactive namespace from numpy and matplotlib
gi50 = pd.read_table('/Volumes/public/Users/Alexey/DrugDiscovery/NCI60/DTP_NCI60_RAW.txt', skiprows=7, sep='\t', na_values='-')
not_cells = [x for x in gi50.columns if ':' not in x]
cells = [x for x in gi50.columns if ':' in x]
smiles = pd.read_table('/Volumes/public/Users/Alexey/DrugDiscovery/NCI60/NCIOPENB_SMI', sep='\s+', header=None, index_col=0, names=['hz','smiles'])
print("{0} records from DTP_NCI60 were loaded. {1} structures were loaded from SMILES file".format(len(gi50.index), len(smiles)))
73841 records from DTP_NCI60 were loaded. 237771 structures were loaded from SMILES file
Loaded data from DTP_NCI60 may contain multiple records for single compounds. Thus, we will take median GI50 value for each compound in each cell line
data_melted = pd.melt(gi50, id_vars=not_cells)
data_pivot = pd.pivot_table(data_melted, values='value', index='NSC #',columns='variable', aggfunc=np.median)
print("Data for {0} compounds was loaded".format(len(data_pivot)))
Data for 49847 compounds was loaded
HTML(data_pivot.iloc[:5,:10].to_html())
| variable | BR:BT_549 | BR:HS578T | BR:MCF7 | BR:MDA_MB_231 | BR:T47D | CNS:SF_268 | CNS:SF_295 | CNS:SF_539 | CNS:SNB_19 | CNS:SNB_75 |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 1 | 4.81 | 4.75 | 4.83 | 4.79 | 5.60 | 4.78 | 4.63 | 4.77 | 4.05 | 4.94 |
| 17 | 6.47 | 4.60 | 4.73 | 4.51 | 6.37 | 5.75 | 5.73 | 6.11 | 4.00 | 4.97 |
| 26 | nan | nan | 4.97 | 5.36 | 4.85 | 5.36 | 5.70 | 5.44 | 4.84 | 5.77 |
| 89 | nan | nan | nan | nan | nan | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 |
| 171 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 | 4.00 |
We will keep only compounds with GI50 values in at least 40 of 60 cell lines
nans = data_pivot.apply(lambda x: sum(isnan(x)), axis=1)
gi50_ok = data_pivot[nans<20]
print("{0} compounds left for further analysis".format(len(gi50_ok)))
48758 compounds left for further analysis
from scipy import stats
gi50_ok['NSC #'] = gi50_ok.index
data_melted = pd.melt(gi50_ok, id_vars='NSC #')
grouped = data_melted.groupby('NSC #')
def skew(x):
return stats.skew(x.dropna(), bias=True)
def kurtosis(x):
return stats.skew(x.dropna(), bias=True)
data_averaged = grouped['value'].agg({
'mean': lambda x: mean(x.dropna()),
'median': lambda x: median(x.dropna()),
'min': lambda x: np.min(x.dropna()),
'max': lambda x: np.max(x.dropna()),
'skew': lambda x: stats.skew(x.dropna(), bias=True),
'sd' : lambda x: np.std(x.dropna()),
'dif_from_median' : lambda x: sum(abs(x.dropna()-median(x.dropna()))>0.001),
'kurtosis': lambda x: stats.kurtosis(x.dropna(), fisher=True, bias=True)})
data_averaged['cv'] = data_averaged['sd'] / data_averaged['mean']
HTML(data_averaged.head().to_html())
| min | kurtosis | max | skew | sd | median | dif_from_median | mean | cv | |
|---|---|---|---|---|---|---|---|---|---|
| NSC # | |||||||||
| 1 | 4.05 | 0.08 | 5.70 | 0.82 | 0.35 | 4.79 | 58.00 | 4.89 | 0.07 |
| 17 | 4.00 | -0.96 | 7.30 | 0.64 | 1.00 | 4.73 | 58.00 | 4.93 | 0.20 |
| 26 | 4.83 | -1.40 | 5.78 | -0.16 | 0.32 | 5.38 | 52.00 | 5.32 | 0.06 |
| 89 | 4.00 | 2.40 | 5.82 | 1.25 | 0.38 | 4.33 | 50.00 | 4.34 | 0.09 |
| 171 | 4.00 | -3.00 | 4.00 | 0.00 | 0.00 | 4.00 | 0.00 | 4.00 | 0.00 |
We will require at least 20 values over 60 cell lines to be different from median value (If many values are equal to median value it usually means only one concentration was measured).
data_diff = data_averaged[(data_averaged['dif_from_median']>20) & (data_averaged['cv'] < 1.0) & (data_averaged['cv']>0)]
print("{0} compounds left for further analysis".format(len(data_diff)))
27168 compounds left for further analysis
We have to subset our dataset in terms of - unspecificty U, - efficacy E.
To assess unspecificity of compounds, we will consider CV (standard deviation divided my the mean value):
#matplotlib.rc('text', usetex=False)
#matplotlib.rcParams['text.latex.preamble']=[r"\usepackage{amsmath}"]
density = stats.gaussian_kde(data_diff['cv'])
xx = np.linspace(0, 0.2, 300)
plot(xx, density(xx), lw=2)
fill_between(xx, density(xx),0, alpha=0.2)
xlim([0.,0.3])
data_diff['cv'].hist(bins=200, normed=True)
xlabel(r'CV')
<matplotlib.text.Text at 0x1197d8bd0>
To assess efficacy E we will consider -log(GI50) values distribution:
density = stats.gaussian_kde(data_diff['mean'])
xx = np.linspace(data_diff['mean'].min(), data_diff['mean'].max(), 300)
plot(xx, density(xx), lw=2)
fill_between(xx, density(xx),0, alpha=0.2)
data_diff['mean'].hist(bins=50, normed=True)
xlabel('Mean -log10(GI50)')
<matplotlib.text.Text at 0x119aa69d0>
And scatterplot - CV vs mean -log10(GI50) (some points omitted):
data_5 = data_diff.iloc[::15,:]
scatter(data_5['mean'], data_5['cv'])
xlabel('Mean -log10(GI50)')
ylabel('CV')
<matplotlib.text.Text at 0x11a9e0410>
Instead of figure of merit function S i would suggest to use figure of merit rules:
data_seeds = data_diff[(data_diff['mean']>6) & (data_diff['cv'] < 0.05)]
print('{0} compounds selected'.format(len(data_seeds)))
512 compounds selected
suppl = Chem.SDMolSupplier('/Users/black/Google Drive/NCI60-drugs/March2012_2d_dos.sdf')
compounds = {}
for mol in suppl:
if mol:
nnsc = int(mol.GetProp('NSC'))
compounds[nnsc] = mol
data_seeds = data_diff[(data_diff['mean']>6) & (data_diff['cv'] < 0.05)]
print('{0} compounds selected'.format(len(data_seeds)))
data_seeds['Mol'] = [(x in compounds) and compounds[x] or '' for x in data_seeds.index]
data_seeds = data_seeds[data_seeds.Mol != '']
print('For {0} compounds molecular structure found'.format(len(data_seeds)))
#PandasTools.AddMoleculeColumnToFrame(data_seeds, smilesCol='smiles', molCol='Mol')
HTML(data_seeds.sort('mean', ascending=False).head().to_html())
512 compounds selected For 450 compounds molecular structure found
| min | kurtosis | max | skew | sd | median | dif_from_median | mean | cv | Mol | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 670038 | 10.00 | -0.18 | 11.47 | 0.23 | 0.35 | 10.61 | 56.00 | 10.63 | 0.03 | |
| 693565 | 9.26 | 1.99 | 10.60 | -1.36 | 0.30 | 10.35 | 60.00 | 10.33 | 0.03 | |
| 357704 | 9.42 | -0.32 | 10.73 | -0.21 | 0.27 | 10.07 | 60.00 | 10.02 | 0.03 | |
| 707389 | 8.34 | 1.33 | 10.05 | -1.15 | 0.38 | 9.60 | 58.00 | 9.57 | 0.04 | |
| 611747 | 7.00 | 17.43 | 9.94 | -3.73 | 0.44 | 9.73 | 56.00 | 9.56 | 0.05 | |
pass_input = '/Volumes/public/Users/Alexey/DrugDiscovery/NCI60/20141219_magicbullet_forpass.sdf'
writer = Chem.SDWriter(pass_input)
for idx,row in data_seeds.sort('mean', ascending=False).iterrows():
mol = row['Mol']
mol.SetProp('gi50_mean',"%.4f"%row['mean'])
mol.SetProp('gi50_cv',"%.4f"%row['cv'])
mol.SetProp('gi50_max',"%.4f"%row['max'])
mol.SetProp('gi50_median',"%.4f"%row['median'])
writer.write(mol)
writer.close()
pass_output = pass_input.replace('.sdf', ' (PASS2A).CSV')
pass_result = pd.read_csv(pass_output, skiprows=8, index_col=0)
print("For {0} molecules PASS predictions were obtained".format(len(pass_result)))
For 385 molecules PASS predictions were obtained
effects = [a.strip() for a in open("/Users/black/Dropbox/projects/Best Anticancer Drug/PASS_categories/2A-1-E Effects.txt").readlines()]
mechanisms = [a.strip() for a in open("/Users/black/Dropbox/projects/Best Anticancer Drug/PASS_categories/2A-2-M Mechanisms.txt").readlines()]
toxicity = [a.strip() for a in open("/Users/black/Dropbox/projects/Best Anticancer Drug/PASS_categories/2A-4-T Toxicity.txt").readlines()]
metabolism = [a.strip() for a in open("/Users/black/Dropbox/projects/Best Anticancer Drug/PASS_categories/2A-16-Z Metabolism.txt").readlines()]
transport = [a.strip() for a in open("/Users/black/Dropbox/projects/Best Anticancer Drug/PASS_categories/2A-64-C Transport.txt").readlines()]
pass_toxic = pass_result[[a for a in toxicity if 'Toxic' in a or 'toxic' in a]]
from sklearn import decomposition, preprocessing
pass_mechanisms = pass_result[mechanisms]
pass_mechanisms_scaled = preprocessing.scale(pass_mechanisms)
pca = decomposition.PCA()
pca.fit(pass_mechanisms_scaled)
PCA(copy=True, n_components=None, whiten=False)
X = pca.transform(pass_mechanisms)
Selected compounds were subjected for PCA analysis. Each compound was characterised by a vector of PASS activities (Mechanisms section) with at least 20 non-negative values over all selected compounds.
Summary of PCA analysis:
Results of PCA analysis were subjected to agglomerative hierarchical clustering procedure. 8 clusters were generated.
Image('PCAclusters.png', width=600)
clusters = pd.read_csv('clusters2/clustered.csv', index_col=0)
clusters_grouped = clusters.groupby('clust')
htmlall = ''
nsc_info = gi50[[u'Drug name', u'FDA Status', u'Mechanism of Action']]
nsc_info.index = gi50[u'NSC #']
nsc_info.drop_duplicates(inplace=True)
nsc_info.fillna('', inplace=True)
for num, dd in clusters_grouped.groups.items():
clusterdata_1 = data_seeds.ix[dd,['median','cv','min','max','Mol']]
clusterdata_1 = pd.merge(clusterdata_1, pass_toxic[['Cytotoxic','Embryotoxic']], left_index=True, right_index=True, how='left')
clusterdata_1 = pd.merge(clusterdata_1, nsc_info, left_index=True, right_index=True)
htmlall += "<h3>Cluster {0}</h3>".format(num)+clusterdata_1.to_html() + "<br/>"
HTML(htmlall)
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 611747 | 9.73 | 0.05 | 7.00 | 9.94 | |
3.11 | -2.02 | Calyculin A | ||
| 671677 | 8.30 | 0.03 | 7.51 | 8.30 | |
11.39 | -0.70 | Sphinxolide B | ||
| 671678 | 7.40 | 0.04 | 6.46 | 8.23 | |
11.16 | -0.84 | Sphinxolide C | Unknown | |
| 671680 | 6.93 | 0.04 | 6.43 | 7.84 | |
11.07 | -0.86 | Sphinxolide | Unknown | |
| 702923 | 7.27 | 0.05 | 6.39 | 8.15 | |
8.62 | -0.69 | sphinxolide E | ||
| 702924 | 8.20 | 0.04 | 7.60 | 9.28 | |
12.34 | -1.04 | sphinxolide F | ||
| 722656 | 6.53 | 0.02 | 6.22 | 6.86 | |
4.58 | -0.03 | Partricin A morpholide |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 665803 | 8.65 | 0.05 | 6.96 | 9.00 | |
2.74 | -2.53 | 15H-Pyrrolo[2,1-f][1,15,4,7,10,20] dioxatetraazacyclotricosine-1,4,8,13,16,18,21-heptaone, docosahydro-11-hydroxy-3-[(4-methoxyphenyl)methyl]- 2,6,17-trimethyl-15-(methylethyl)-10-(1-methylpropyl)- 2 | ||
| 682345 | 7.75 | 0.03 | 6.50 | 7.96 | |
0.15 | -2.87 | Aurantimycin B | Unknown | |
| 712199 | 8.42 | 0.03 | 7.11 | 8.60 | |
3.15 | -2.72 | Didemnin B aminomethylene | ||
| 714370 | 8.33 | 0.05 | 6.65 | 9.00 | |
2.22 | -2.65 | dehydrotamandarin-A |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 21205 | 8.39 | 0.02 | 7.82 | 8.43 | |
1.36 | -1.14 | Pluramycin A | Unknown | |
| 42076 | 6.44 | 0.04 | 5.34 | 6.65 | |
1.71 | 0.13 | .beta.-D-Glucopyranoside, 5,5a,6,8,8a,9-hexahydro-6-oxo-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-9-yl, [5R-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]- | ||
| 70929 | 9.20 | 0.05 | 8.60 | 10.50 | |
1.42 | -1.28 | Antibiotic B26,158 | Unknown | |
| 102815 | 6.50 | 0.04 | 5.68 | 7.15 | |
0.89 | -0.20 | Compound D from Nogalamycin | ||
| 114781 | 8.28 | 0.03 | 6.89 | 8.89 | |
4.84 | -1.07 | Pederin | ||
| 136044 | 7.49 | 0.03 | 6.84 | 7.88 | |
1.63 | 0.26 | Rhodomycin A | ||
| 159628 | 6.68 | 0.05 | 6.06 | 7.49 | |
0.26 | -0.85 | (8,8'-Bi-1H-naphtho[2,3-c]pyran)-3,3'-diacetic acid, 3,3',4,4'-tetrahydro-9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-, dimethyl ester | ||
| 243023 | 8.12 | 0.03 | 7.78 | 9.43 | |
2.23 | 0.41 | Cinerubin B hydrochloride | ||
| 261045 | 7.92 | 0.04 | 7.00 | 8.00 | |
2.28 | 0.80 | N,N-Dimethyladriamycin | Unknown | |
| 267229 | 7.34 | 0.05 | 6.50 | 7.76 | |
1.59 | 0.54 | Pyrromycin | ||
| 267469 | 7.62 | 0.05 | 5.54 | 8.18 | |
2.22 | 0.72 | Esorubicin | T2 | |
| 268239 | 7.29 | 0.04 | 6.52 | 7.83 | |
2.28 | 0.70 | 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-(diethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, hydrochloride, (8S-cis)- | Unknown | |
| 269146 | 8.00 | 0.05 | 6.23 | 8.00 | |
1.33 | 2.05 | Antibiotic 6604-9A | ||
| 269754 | 7.76 | 0.04 | 6.31 | 9.00 | |
5.38 | -0.49 | BACCHARIS PRINCIPLE B-2 (B800157F248 AND K381) | ||
| 328167 | 8.25 | 0.03 | 7.21 | 8.30 | |
4.90 | -0.59 | RORIDIN A, HYDROXY-, 8B- | ||
| 357704 | 10.07 | 0.03 | 9.42 | 10.73 | |
2.06 | -0.15 | 5,12-Naphthacenedione, 10-[[3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-.alpha.- L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11- trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)- | Db | |
| 603724 | 8.75 | 0.02 | 7.93 | 9.00 | |
7.59 | -0.36 | Roritoxin B from m. roridum | ||
| 609394 | 9.08 | 0.05 | 8.00 | 9.83 | |
5.24 | -0.70 | B7722121F049(=K053) | ||
| 626171 | 6.09 | 0.04 | 5.56 | 6.95 | |
5.17 | -1.24 | 7,17,18-Trimethoxy mycalamide A | ||
| 639655 | 8.05 | 0.05 | 7.44 | 9.00 | |
1.78 | -0.34 | 3'-Deamino-3'-(4-morpholinyl)-13-dihydro-adriamycin hydrocholoride dihydrate | Unknown | |
| 641318 | 9.31 | 0.05 | 7.32 | 10.00 | |
2.25 | 0.76 | 5,12-Naphthacenedione, 10-[[3-[[4,4-di(acetyloxy)butyl]amino]- 2,3,6-trideoxy-.alpha.-L-lyxohexopyranosyl]oxy]- 7,8,9,10-tetrahydro-6,8,11-trihydroxy- 8-(hydroxyacetyl)-1-methoxy-, hydrochloride | ||
| 641319 | 8.66 | 0.03 | 8.25 | 9.47 | |
2.25 | 0.75 | 5,12-Naphthacenedione, 10-[[3-[[5,5-di(acetyloxy)pentyl]amino]- 2,3,6-trideoxy-.alpha.-L-lyxohexopyranosyl]oxy]- 7,8,9,10-tetrahydro-6,8,11-trihydroxy- 8-(hydroxyacetyl)-1-methoxy-, hydrochloride | ||
| 663567 | 6.38 | 0.05 | 5.37 | 6.73 | |
0.72 | 3.54 | 15-tert-butyl-20-deoxyvinblastine | Unknown | |
| 670121 | 8.12 | 0.03 | 7.53 | 8.79 | |
1.71 | 1.04 | 11-Hydroxy aclacinomycin A | ||
| 670122 | 8.06 | 0.04 | 6.52 | 8.98 | |
1.50 | 0.46 | 11-Hydroxy aclacinomycin X | ||
| 693702 | 6.00 | 0.05 | 5.52 | 6.69 | |
2.10 | -1.24 | Gambogic acid | ||
| 702208 | 6.03 | 0.04 | 5.29 | 6.62 | |
1.49 | -0.35 | Heliquinomycin | ||
| 708496 | 6.40 | 0.03 | 5.86 | 7.29 | |
0.32 | -0.90 | 1-O-(3-O-.beta.-D-glucopyranosylbutyryl)pancratistatin | ||
| 750154 | 7.43 | 0.03 | 6.78 | 8.04 | |
2.74 | -1.12 | salarin C |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 7529 | 7.60 | 0.03 | 6.77 | 8.00 | |
1.72 | 0.97 | Digitoxin | ||
| 7533 | 7.33 | 0.05 | 6.43 | 7.86 | |
2.31 | 1.56 | Allocor | ||
| 7534 | 7.43 | 0.03 | 7.01 | 8.25 | |
1.56 | 0.11 | SCILLIROSIDIN, GLYCOSIDE | ||
| 25485 | 8.00 | 0.03 | 6.89 | 8.00 | |
1.76 | 0.95 | g-Strophanthin | ||
| 93134 | 7.62 | 0.03 | 7.43 | 8.23 | |
2.26 | 0.26 | Bufa-20,22-dienolide, 3-[(6-deoxy-4-O-.beta.-D-glucopyranosyl-.alpha.-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)- (9CI) | ||
| 94743 | 6.52 | 0.04 | 6.00 | 7.42 | |
2.59 | -0.29 | Cucurbitacin A | ||
| 95100 | 7.38 | 0.04 | 6.69 | 7.73 | |
1.70 | 1.17 | Digoxin | FDA approved | |
| 106399 | 7.48 | 0.05 | 6.02 | 7.78 | |
3.14 | -0.46 | .alpha.-Elaterin | ||
| 112167 | 6.77 | 0.02 | 6.22 | 7.00 | |
2.76 | -0.57 | Cucurbitacine (i) | ||
| 114340 | 7.14 | 0.05 | 6.36 | 7.81 | |
1.13 | -0.02 | Cochliobolin A | ||
| 117180 | 7.27 | 0.03 | 6.82 | 7.60 | |
1.92 | 0.08 | Scillirosidin, 1.alpha.,2.alpha.-epoxy- | ||
| 135036 | 7.30 | 0.03 | 7.13 | 8.45 | |
1.39 | 0.14 | SCILLIGLAUCOSIDIN | ||
| 135073 | 6.42 | 0.04 | 5.92 | 6.78 | |
2.12 | -0.08 | WITHACNISTIN | ||
| 135077 | 6.69 | 0.05 | 6.24 | 7.50 | |
1.39 | -0.78 | BERSALDEGENIN 1,3,5-ORTHOACETATE | ||
| 138780 | 8.10 | 0.02 | 7.69 | 8.34 | |
2.39 | 2.17 | Fusariotoxin T 2 | ||
| 143925 | 7.57 | 0.04 | 6.65 | 7.87 | |
1.78 | 0.73 | Calotropin (6CI, 7CI, 8CI) | Unknown | |
| 163062 | 7.95 | 0.04 | 6.99 | 8.59 | |
1.02 | -0.22 | Triptolid | Unknown | |
| 177378 | 7.78 | 0.02 | 7.26 | 8.00 | |
2.17 | 2.13 | Anguidine | ||
| 179176 | 6.49 | 0.04 | 5.75 | 6.78 | |
0.54 | 0.03 | 1-Phenanthrenecarboxylic acid, tetradecahydro-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-, methyl ester, hydrochloride, [1R-(1.alpha.,2.alpha.,4a.alpha.,4b.be | ||
| 179180 | 7.70 | 0.02 | 7.22 | 8.00 | |
0.57 | 0.41 | Norcassamide, hydrochloride | ||
| 238181 | 7.56 | 0.04 | 6.04 | 7.95 | |
0.66 | -0.54 | Isobrucein B | ||
| 266494 | 8.00 | 0.04 | 6.77 | 8.00 | |
0.95 | -0.54 | Simalikalactone D | ||
| 278571 | 7.69 | 0.04 | 6.82 | 8.00 | |
2.47 | 2.10 | Ht-2 toxin | ||
| 291312 | 8.86 | 0.05 | 6.87 | 9.00 | |
4.01 | -0.34 | VERRUCARIN A, 8-HYDROXY | Unknown | |
| 650471 | 7.78 | 0.04 | 7.18 | 8.30 | |
2.22 | 0.29 | Calotropin | ||
| 682561 | 6.57 | 0.05 | 6.03 | 7.21 | |
1.73 | 0.51 | Cardenolide 2 | Unknown | |
| 688285 | 7.75 | 0.04 | 6.66 | 8.00 | |
2.24 | 0.10 | 7,8-Dehydrocalotropin | Unknown | |
| 707148 | 8.27 | 0.04 | 7.10 | 8.60 | |
1.75 | 0.78 | Odoroside H | ||
| 713200 | 7.54 | 0.04 | 6.73 | 8.00 | |
0.08 | -0.27 | Bardoxolone Methyl | ||
| 714608 | 6.22 | 0.03 | 5.45 | 6.40 | |
2.18 | 1.30 | Weltonin | ||
| 727038 | 7.88 | 0.03 | 6.95 | 8.00 | |
-0.36 | -0.86 | CDDO-Im | ||
| 747712 | 7.61 | 0.03 | 6.65 | 8.00 | |
0.57 | -0.69 | 18-benzoyloxy-19-benzoylfuranotriptolide | ||
| 751641 | 7.72 | 0.03 | 6.89 | 8.00 | |
0.75 | -0.61 | Triptolide 14-tert-butyl carbonate, tert-Butyl (3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-iso-propyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c] | ||
| 751642 | 7.66 | 0.04 | 6.54 | 8.00 | |
0.81 | -0.37 | Triptolide N,N-dimethylacetate, (3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-6-yl N,N-d |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 17257 | 6.25 | 0.05 | 5.39 | 7.11 | |
0.01 | 0.12 | Acti-dione benzoylacetate | ||
| 32743 | 7.92 | 0.03 | 7.06 | 8.38 | |
0.61 | 0.98 | Acetoxycycloheximide | ||
| 39147 | 7.42 | 0.04 | 6.63 | 8.00 | |
0.42 | 0.75 | Glutarimide, 3-[2-hydroxy-2-(5-hydroxy-3,5-dimethyl-2-oxocyclohexyl)ethyl]-,(-)- (8CI) | Unknown | |
| 45383 | 8.00 | 0.03 | 6.89 | 8.32 | |
-0.05 | 0.82 | A 050165L302 | ||
| 52141 | 6.47 | 0.05 | 5.66 | 7.14 | |
2.20 | -0.17 | A 4426 | Unknown | |
| 52947 | 8.50 | 0.04 | 7.87 | 9.00 | |
-0.04 | -0.95 | A 80856F30 | ||
| 56310 | 7.74 | 0.03 | 7.11 | 8.00 | |
1.84 | 0.18 | Antibiotic from Penicillium cyaneum | Unknown | |
| 65380 | 6.86 | 0.04 | 6.45 | 7.50 | |
0.27 | -0.44 | Anthrone, 4a.alpha.,9a.alpha.-epoxy-3.beta.-(2,3-epoxybutyryl)-1,2,3,4,4a,9a.alpha.-hexahydro-1.alpha.,3,4.alpha.,10.alpha.-tetrahydroxy-5-methoxy-2.beta.-methyl- (8CI) | Unknown | |
| 73846 | 6.49 | 0.03 | 5.70 | 6.81 | |
2.02 | 1.36 | Trichodermin | ||
| 83950 | 8.00 | 0.03 | 8.00 | 8.89 | |
-0.05 | 0.82 | Streptonigrin | Unknown | |
| 89671 | 7.42 | 0.04 | 6.70 | 8.00 | |
1.84 | 0.18 | (+)-Brefeldin A | ||
| 99154 | 6.80 | 0.01 | 6.61 | 7.21 | |
-0.42 | 2.32 | TRIBUTYLTIN PROPIONATE | ||
| 99171 | 6.82 | 0.01 | 6.64 | 7.15 | |
-0.29 | 2.30 | TRIBUTYLTIN UNDECYLENATE | ||
| 99182 | 6.84 | 0.02 | 6.63 | 7.28 | |
-0.40 | 2.23 | TRIBUTYLTIN STEARATE | ||
| 106408 | 7.62 | 0.03 | 6.68 | 8.00 | |
-0.23 | -1.31 | Anthramycin methyl ether | ||
| 117175 | 6.83 | 0.01 | 6.67 | 7.11 | |
-0.65 | 2.04 | TRIBUTYLTIN 2,4-DICHLOROBENZOATE | ||
| 123111 | 7.81 | 0.05 | 6.77 | 8.00 | |
0.61 | -0.97 | Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 1,1a,2,8b-tetrahydro-8-(hydroxymethyl)-6-methoxy-1,5-dimethyl-, carbamate (ester) | ||
| 138425 | 6.54 | 0.04 | 5.97 | 7.27 | |
0.87 | -0.35 | Kinamycin C | ||
| 216128 | 7.85 | 0.04 | 6.88 | 8.00 | |
2.19 | -0.60 | Borrelidin | ||
| 267033 | 6.50 | 0.03 | 5.70 | 7.17 | |
2.02 | 1.36 | Trichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4.beta.)- (9CI) | ||
| 269142 | 6.64 | 0.03 | 5.63 | 6.98 | |
2.18 | 1.98 | ANGUIDINE DERIV SCIRPENTRIOL | ||
| 325014 | 6.71 | 0.04 | 5.44 | 7.13 | |
0.29 | -0.10 | Bactobolin | ||
| 326408 | 8.31 | 0.04 | 6.57 | 8.61 | |
-0.04 | -1.03 | Rocaglamide | Unknown | |
| 348115 | 8.99 | 0.03 | 8.64 | 10.00 | |
1.10 | -0.32 | Gilvocarcin V | ||
| 349156 | 7.29 | 0.03 | 6.70 | 7.65 | |
-0.22 | -0.71 | Pancratistatin | ||
| 354843 | 6.30 | 0.05 | 5.88 | 7.34 | |
1.37 | -0.24 | Albacarcin M | ||
| 355461 | 8.40 | 0.03 | 7.88 | 8.96 | |
1.47 | -0.69 | B621099K443 | Unknown | |
| 381837 | 7.56 | 0.03 | 6.97 | 7.90 | |
-0.07 | -0.59 | trans-Dihydronarciclasine | Unknown | |
| 382459 | 8.00 | 0.05 | 6.52 | 8.00 | |
0.00 | -0.92 | 1H-Indole-4,7-dione, 5-(1-aziridinyl)-3-(hydroxymethyl)-2-(3-hydroxy-1-propenyl)-1-methyl- | Unknown | |
| 400978 | 7.78 | 0.04 | 6.61 | 8.42 | |
0.16 | -0.51 | DR-15977 | Unknown | |
| 400979 | 7.99 | 0.05 | 5.94 | 8.66 | |
0.39 | -0.49 | DR-15978 | Unknown | |
| 613009 | 7.17 | 0.04 | 6.24 | 7.65 | |
1.21 | -1.37 | Jaspamide | ||
| 626371 | 6.00 | 0.03 | 6.00 | 6.69 | |
0.36 | -0.56 | Dehydroilludin M | Unknown | |
| 645318 | 5.91 | 0.05 | 5.72 | 6.74 | |
-0.31 | -0.71 | Benzyloxysanguinarine | ||
| 646616 | 8.44 | 0.04 | 7.94 | 9.72 | |
0.15 | -1.06 | MDP-C857 | ||
| 648060 | 7.89 | 0.03 | 7.01 | 8.00 | |
0.52 | -0.54 | Viridenomycin | Unknown | |
| 648910 | 8.67 | 0.03 | 8.43 | 9.67 | |
0.15 | -0.51 | Hydramycin | ||
| 650718 | 6.21 | 0.05 | 5.61 | 6.75 | |
-0.58 | -1.29 | Roseophilin, HCl salt | ||
| 651849 | 8.00 | 0.03 | 6.76 | 8.28 | |
0.08 | -0.88 | .alpha.-D-Glucopyranoside, phenylmethyl 2-acetylamino- 2-deoxy-3-O-[3-[5-[3-(9,10-dihydro-4-nitroacridin- 10-ylamino)propoxy]-1-amino-1,5-dioxo-2-pentylamino]- 3-(3-oxo-2-propylamino)-3-oxo-2-propyl]- | ||
| 667931 | 6.30 | 0.05 | 5.27 | 7.09 | |
-0.23 | -1.11 | 6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-amine, 7,8-dihydro- N-(4-methoxyphenyl)-8-(3,4,5-trimethoxyphenyl)-7-methyl- | Unknown | |
| 670038 | 10.61 | 0.03 | 10.00 | 11.47 | |
6.26 | -1.47 | Cryptophycin B | Unknown | |
| 670655 | 8.30 | 0.04 | 6.97 | 8.65 | |
-0.26 | -1.32 | 4a,14a-Epoxy-4,14-[3]hexene[1,5]diynonaphtho[2,3-c] phenanthridine-7,12-dione, 1,2,3,4,13,14-hexahydro- 4,6-dihydroxy-3,3-dimethoxy-1-methyl-, stereoisomer | ||
| 670851 | 6.46 | 0.04 | 5.91 | 7.13 | |
-0.43 | -1.40 | Manzamine A | Unknown | |
| 676676 | 6.14 | 0.04 | 5.77 | 7.15 | |
0.11 | -0.56 | ARQ monoacetate | ||
| 681229 | 7.36 | 0.05 | 6.28 | 7.88 | |
-0.60 | -1.54 | Boronic acid, [1-[[2-amino-3-(1-naphthalenyl)- 1-oxopropyl]amino]-3-methylbutyl]-, L-(S)-, hydrochloride | ||
| 681239 | 8.48 | 0.03 | 7.72 | 8.83 | |
-0.82 | -1.91 | Bortezomib | FDA approved | Pr |
| 682506 | 7.12 | 0.05 | 6.52 | 7.90 | |
0.28 | -1.18 | Methanone, 3-(chloromethyl)-2,3-dihydro-6-(dimethylamino)- 1H-indol-1-yl-5,6,7-trimethoxy-1H-indol-2-yl- | Unknown | |
| 692303 | 7.47 | 0.04 | 6.70 | 8.00 | |
1.39 | -0.24 | 2,3-Dihydro-3(R)-[4'hydroxyphenylsulfinyl]brefeldin A | ||
| 692306 | 7.32 | 0.05 | 6.68 | 8.00 | |
1.17 | -0.36 | 2,3-Dihydro-1,2-syn-2-[2'-aminopropylsulfenyl]-brefeldin A | ||
| 693540 | 7.87 | 0.02 | 7.51 | 8.00 | |
0.20 | -1.17 | Acetamide, N-[2-[[5-amino-1-(chloromethyl)-1,2-dihydro- 3H-benz[e]indol-3-yl]carbonyl]-1H-indol-5-yl]- | ||
| 693546 | 8.34 | 0.05 | 7.80 | 9.91 | |
0.37 | -1.25 | 1H-Benz[e]indol-5-amine, 1-(chloromethyl)-2,3-dihydro-N-methyl- 3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]- | ||
| 697539 | 7.07 | 0.05 | 6.53 | 8.00 | |
0.01 | -1.56 | 6-Amino-3-chloromethyl-1-((5-(((benzofuran-2-yl)-carbonyl)amino)indol-2-ylcarbonyl)indoline | ||
| 708495 | 7.48 | 0.05 | 5.89 | 7.93 | |
-0.08 | -0.96 | Pancratistatin,1-O-(4-hydroxy-2-oxopentyl)- | ||
| 712399 | 7.73 | 0.05 | 6.48 | 8.30 | |
0.34 | 0.28 | Ambewelamide A | ||
| 713205 | 7.63 | 0.02 | 7.23 | 8.00 | |
-0.47 | -0.90 | Halofuginone Hydrobromide | ||
| 718798 | 6.63 | 0.02 | 6.47 | 7.39 | |
0.42 | -0.47 | Mensacarcin | ||
| 730563 | 6.08 | 0.05 | 5.64 | 6.77 | |
1.21 | -0.45 | Miliusane A | ||
| 730564 | 6.09 | 0.04 | 5.32 | 6.93 | |
1.23 | -0.44 | Miliusane B | ||
| 744469 | 6.00 | 0.05 | 5.43 | 6.72 | |
-1.13 | -1.56 | 3-cyano-3,3-diphenylpropyl 4-(3-[(11aS)-7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yl]oxypropyl)-1-piperazinecarbodithioate | ||
| 745363 | 7.25 | 0.04 | 6.28 | 7.89 | |
-0.75 | -1.35 | Chaetocin from Chaetomium minutum | ||
| 746149 | 6.07 | 0.05 | 5.48 | 6.68 | |
-0.56 | -1.14 | N,N'-bis(4-bromo-2-fluorobenzoyl)-L-selenocystine bis(4-methoxyphenacyl) ester hemihydrate |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 65346 | 7.06 | 0.02 | 6.75 | 7.55 | |
0.90 | -0.61 | Antibiotic from Streptomyces | ||
| 65423 | 5.93 | 0.04 | 5.61 | 6.51 | |
0.89 | -0.35 | Isopurine, ribosyl- | Unknown | |
| 72961 | 6.42 | 0.04 | 5.81 | 7.30 | |
1.32 | -0.36 | 3H-v-Triazolo[4,5-d]pyrimidine, 7-amino-3-.beta.-D-ribofuranosyl- (8CI) | Unknown | |
| 99843 | 7.74 | 0.04 | 6.63 | 8.00 | |
0.78 | -0.69 | Antibiotic E 212 | Unknown | |
| 102816 | 6.03 | 0.05 | 5.10 | 6.60 | |
1.12 | 0.55 | Azacitidine | FDA approved | DNMT |
| 105827 | 6.73 | 0.04 | 6.22 | 7.71 | |
0.81 | -0.34 | SANGIVAMYCIN,-THIO | ||
| 116282 | 6.48 | 0.03 | 6.04 | 7.05 | |
0.62 | -0.98 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carbohydroximic acid, 4-amino-7-.beta.-D-ribofuranosyl-, monohydrochloride (8CI) | ||
| 122816 | 6.77 | 0.03 | 6.48 | 7.53 | |
0.91 | -0.31 | 7H-Pyrrolo[2,3-d]pyrimidin-4(3H)-one, 7-.beta.-D-ribofuranosyl-, oxime | ||
| 133114 | 8.17 | 0.03 | 7.62 | 9.00 | |
0.61 | -0.57 | Adenosine, 5'-O-(aminosulfonyl)- | ||
| 143648 | 7.44 | 0.05 | 7.15 | 8.66 | |
0.90 | -0.61 | Sangivamycin Hydrochloride | ||
| 175630 | 7.26 | 0.04 | 6.62 | 7.76 | |
0.59 | -0.65 | Toyocamycin, 6-amino- | ||
| 180525 | 6.59 | 0.04 | 6.02 | 7.25 | |
0.67 | -0.22 | Sangivamycin, 6-aminothio- | ||
| 188491 | 7.66 | 0.04 | 6.63 | 8.00 | |
0.43 | -0.20 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-6-hydrazino-7-.beta.-D-ribofuranosyl- | ||
| 352890 | 8.03 | 0.03 | 7.34 | 8.90 | |
0.63 | -0.61 | 9-Deazaadenosine | Unknown | |
| 359079 | 6.66 | 0.03 | 6.24 | 7.33 | |
0.83 | -0.68 | Rebeccamycin | ||
| 367413 | 6.36 | 0.04 | 5.54 | 6.72 | |
0.78 | -0.65 | 1H-Pyrazolo[3,4-d]pyrimidine-3-carboximidamide, 4,5-dihydro-4-oxo-1-.beta.-D-ribofuranosyl-, monohydrochloride | ||
| 664236 | 6.81 | 0.04 | 6.37 | 7.76 | |
0.56 | -0.62 | Pyrrolo[2,1-f][1,2,4]triazine-4-amine, 7-.beta.-D-ribofuranosyl- | Unknown | |
| 675865 | 7.84 | 0.04 | 7.02 | 8.00 | |
0.54 | -0.65 | Isothiazolo[4,5-d]pyrimidin-7-amine,3-(.beta.-D-ribofuranosyl)- | ||
| 750854 | 7.61 | 0.03 | 7.19 | 8.00 | |
0.36 | -0.73 | 9H-Purine, 9-[5-O-(aminosulfonyl)-.beta.-D-ribofuranosyl)]-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(9H-purin-9-yl)tetrahydrofuran-2-yl]methyl sulfamate |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 618487 | 8.00 | 0.04 | 7.18 | 9.22 | |
0.44 | -1.33 | Staurosporine | ||
| 638850 | 7.55 | 0.05 | 6.54 | 8.17 | |
0.53 | -1.24 | 7-Hydroxystaurosporine | Clinical trial | STK |
| median | cv | min | max | Mol | Cytotoxic | Embryotoxic | Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|---|---|---|---|---|---|---|
| NSC # | ||||||||||
| 185 | 7.33 | 0.04 | 6.66 | 7.75 | |
0.19 | 0.61 | .beta.-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]glutarimide | Unknown | |
| 1010 | 6.37 | 0.03 | 5.75 | 6.63 | |
-0.43 | -1.10 | 7-[.ALPHA.-(P-NITROANILINO)BENZYL]-8-QUINOLINOL | ||
| 3905 | 6.35 | 0.04 | 5.15 | 6.79 | |
-0.12 | -0.37 | .alpha.,.alpha.',.alpha.''-Tripyridyl | ||
| 5013 | 6.48 | 0.03 | 5.82 | 6.77 | |
-0.17 | -0.52 | C.I. Solvent Blue 3 | ||
| 5283 | 6.00 | 0.05 | 5.48 | 6.73 | |
-0.39 | 5.89 | Chlorotriethylstannane | ||
| 11515 | 6.15 | 0.04 | 5.75 | 6.51 | |
-0.29 | -0.88 | Acranil | ||
| 12454 | 6.27 | 0.04 | 5.60 | 6.63 | |
-0.07 | -0.47 | C.I. Basic Yellow 7 | ||
| 13002 | 5.99 | 0.03 | 5.76 | 6.53 | |
-0.13 | -0.56 | Acridine, 9-(p-dimethylaminoanilino)- | ||
| 13006 | 6.22 | 0.04 | 5.30 | 6.67 | |
-0.09 | -0.86 | Ethanol, 2-[(2-[(2-methoxy-9-acridinyl)amino]ethyl)amino]-, dihydrochloride | ||
| 15013 | 6.68 | 0.05 | 5.74 | 7.16 | |
-0.11 | -0.36 | ANQI | ||
| 22323 | 6.92 | 0.03 | 6.57 | 7.77 | |
-0.40 | 5.28 | Chlorid tri-N-butylcinicity (CZECH) | ||
| 32944 | 7.64 | 0.03 | 6.40 | 8.03 | |
-0.23 | -0.89 | Emetan-6'-ol, 7',10,11-trimethoxy-, dihydrochloride (9CI) | Unknown | |
| 33409 | 6.38 | 0.04 | 5.59 | 6.75 | |
-0.29 | -0.56 | Colchinol, N-acetyliodo-, methyl ether | ||
| 33461 | 6.23 | 0.04 | 5.68 | 6.71 | |
-0.15 | -0.46 | Aniline, 4,4'-imidocarbonylbis[N,N-diethyl-, monohydrochloride (8CI) | ||
| 33669 | 7.69 | 0.04 | 6.49 | 8.46 | |
-0.35 | -0.91 | Emetine Hydrochloride | Unknown | |
| 37187 | 6.45 | 0.04 | 5.47 | 6.97 | |
-0.31 | -0.52 | Acco Naf-Sol AS-KB | ||
| 37608 | 6.41 | 0.04 | 5.45 | 6.76 | |
-0.20 | -0.49 | C.I. Azoic Coupling Component 27 | ||
| 41390 | 7.36 | 0.03 | 6.80 | 7.77 | |
-0.05 | -0.86 | ANTINEOPLASTIC-41390 | ||
| 43675 | 7.57 | 0.04 | 6.56 | 7.91 | |
-0.37 | 5.27 | Brestanol | ||
| 47147 | 8.00 | 0.04 | 6.60 | 8.00 | |
-0.65 | -1.28 | Prodigiosin | ||
| 47731 | 6.60 | 0.04 | 5.82 | 7.32 | |
-0.27 | -0.40 | Aniline, p-[[p-(dimethylamino)phenyl][4-(methylimino)-2,5-cyclohexadien-1-ylidene]methyl]-N,N-dimethyl-, monohydrochloride (8CI) | ||
| 60387 | 7.64 | 0.04 | 6.91 | 8.00 | |
-0.18 | -0.58 | Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,5,6-tetramethoxy-, (R)- (9CI) | Unknown | |
| 68088 | 6.37 | 0.04 | 5.43 | 6.74 | |
-0.60 | -1.00 | Guanidine, [(p-fluoro-.alpha.-phenylbenzylidene)amino]-, monohydrochloride | ||
| 69603 | 6.35 | 0.04 | 5.58 | 7.28 | |
-0.27 | -0.87 | Quinoline, 4-(2,5-dimethoxystyryl)- | ||
| 71795 | 6.11 | 0.04 | 5.63 | 6.86 | |
0.28 | -0.71 | Ellipticine | ||
| 76387 | 7.44 | 0.05 | 6.42 | 8.31 | |
-0.21 | -0.57 | Dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6,7-tetramethoxy-, (S)- (9CI) | ||
| 76557 | 7.64 | 0.03 | 7.00 | 8.00 | |
-0.39 | 1.81 | Tin, bis(triphenyl- ) ethylenebis(dithiocarbamate) | ||
| 76712 | 7.67 | 0.02 | 7.26 | 8.00 | |
0.28 | -0.59 | Anisomycin | Unknown | |
| 83459 | 6.25 | 0.05 | 5.20 | 6.59 | |
-0.56 | -0.87 | Indole-2,3-dione, 3-(4,4-dimethyl-3-thiosemicarbazone) | ||
| 92904 | 7.31 | 0.03 | 6.80 | 7.84 | |
-0.02 | -0.66 | ANTINEOPLASTIC-92904 | ||
| 100055 | 7.26 | 0.04 | 6.31 | 8.00 | |
-0.04 | -0.79 | Tylophorinine | Unknown | |
| 102980 | 6.86 | 0.02 | 6.66 | 7.25 | |
-0.39 | 2.45 | (2,4-Dichlorophenoxy)tributylstannane | ||
| 103837 | 6.42 | 0.03 | 5.72 | 6.71 | |
-0.42 | 0.48 | .beta.-Resorcylaldehyde, 1,4-phthalazinediyldihydrazone | ||
| 118028 | 7.88 | 0.03 | 6.95 | 8.00 | |
-0.21 | 1.29 | Phenazastanine, 5,10-dihydro-5,10,10-trimethyl- | ||
| 129414 | 7.51 | 0.04 | 6.50 | 8.00 | |
-0.23 | -0.98 | (.+-.)-2,3-Dehydroemetine dihydrochloride | ||
| 141819 | 6.73 | 0.02 | 6.30 | 7.04 | |
-0.22 | 2.70 | Bromotriphenyllead(IV) | ||
| 143103 | 6.35 | 0.05 | 5.44 | 7.21 | |
-0.40 | -1.13 | Methanesulfonamide, N-[4-[(3-methoxy-9-acridinyl)amino]phenyl]-, monohydrochloride (9CI) (MF1) | ||
| 145669 | 7.44 | 0.05 | 6.34 | 8.00 | |
-0.45 | -0.74 | 4(1H)-Quinazolinone, 2,3-dihydro-2-(1-naphthalenyl)- (9CI) | Unknown | |
| 146109 | 6.74 | 0.04 | 6.05 | 7.71 | |
-0.20 | -0.65 | Pseudourea, 2-[(10-methyl-9-anthryl)methyl]-2-thio-, monohydrochloride | ||
| 165714 | 6.29 | 0.04 | 5.69 | 7.42 | |
-0.20 | -0.62 | 9-Acridinamine, N-(4-ethoxyphenyl)-, monohydrochloride | ||
| 168597 | 7.52 | 0.04 | 6.89 | 8.37 | |
-0.40 | 5.28 | Plumbane, chlorotributyl- | Unknown | |
| 178264 | 6.68 | 0.05 | 5.67 | 7.36 | |
-0.19 | -0.06 | Fluopsin N | Unknown | |
| 178296 | 6.61 | 0.04 | 5.67 | 7.23 | |
-0.32 | -0.47 | Atenase | ||
| 205105 | 6.50 | 0.05 | 5.56 | 7.40 | |
-0.49 | -0.72 | Hydrazinecarbothioamide, 2-[(5-amino-1-isoquinolinyl)methylene]- (9CI) | ||
| 220589 | 6.68 | 0.04 | 5.94 | 7.45 | |
-0.55 | -0.73 | Ethanol, 2,2'-[[2-(5-nitro-2-furanyl)-4-quinazolinyl]imino]bis- (9CI) | ||
| 242557 | 6.40 | 0.04 | 5.90 | 7.19 | |
-0.25 | -0.24 | (3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrile | ||
| 247561 | 8.50 | 0.04 | 7.80 | 9.00 | |
-0.29 | -0.82 | C 283 | ||
| 263434 | 7.14 | 0.05 | 6.23 | 7.74 | |
-0.20 | -0.82 | N,N'-Bis(3-methoxy-9-acridinyl)-1,8-octanediamine | ||
| 265959 | 6.49 | 0.04 | 5.14 | 7.27 | |
-0.28 | -0.71 | 6H-Cyclopenta[c][1,8]phenanthrolin-6-one, 5,7,8,9-tetrahydro- | ||
| 295505 | 8.00 | 0.02 | 7.20 | 8.00 | |
-0.33 | -0.91 | C 829 | ||
| 299863 | 6.52 | 0.02 | 6.15 | 7.07 | |
-0.14 | -0.33 | Benzenemethanol, 4-(1,1-dimethylethyl)-.alpha.,.alpha.-bis[4-(1,1-dimethylethyl)-2,6-dimethoxyphenyl]-2,6-dimethoxy- | ||
| 306365 | 6.71 | 0.04 | 5.73 | 7.43 | |
-0.28 | -0.76 | Quino[8,7-h]quinoline-1,7-diamine, N,N'-bis[3-(dimethylamino)propyl]-3,9-dimethyl-, tetrahydrochloride | ||
| 335307 | 6.38 | 0.04 | 5.48 | 6.89 | |
-0.38 | -0.08 | Carbamic acid, [5-(cyclopropylcarbonyl)-1H-benzimidazol-2-yl]-, methyl ester (9CI) | ||
| 349155 | 6.50 | 0.04 | 6.00 | 7.31 | |
0.03 | -0.47 | B844009K069 | ||
| 370589 | 6.42 | 0.04 | 5.55 | 6.65 | |
-0.56 | -1.40 | 2-Pyridinecarbaldehyde (5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone | ||
| 527347 | 6.35 | 0.03 | 5.63 | 6.59 | |
-0.62 | -0.56 | Picolinaldehyde, 2-quinolylhydrazone (8CI) | ||
| 617969 | 6.05 | 0.04 | 5.32 | 6.65 | |
-0.21 | -0.95 | 1,4-Acridinedicarboxamide, N,N'-bis[2-(dimethylamino) ethyl]-, trihydrochloride | Unknown | |
| 624548 | 7.47 | 0.03 | 7.00 | 8.10 | |
0.07 | -1.24 | Benzamide, N-[[[4-[(5-bromo-2-pyrimidinyl)oxy]-3- chlorophenyl]amino]carbonyl]-2-nitro- | ||
| 628585 | 7.78 | 0.02 | 7.29 | 8.00 | |
-0.36 | 1.62 | ANTINEOPLASTIC-628585 | ||
| 633555 | 6.63 | 0.04 | 6.00 | 7.00 | |
0.11 | -0.34 | Acylfulvene | ||
| 645804 | 8.31 | 0.04 | 8.00 | 9.33 | |
-0.31 | -0.82 | 9-Acridineamine, N-[5-(dimethylamino)pentyl]- 1-nitro-, dihydrochloride | Unknown | |
| 645805 | 8.22 | 0.04 | 7.80 | 9.35 | |
-0.35 | -0.83 | 1,3-Propanediamine, N-methyl-N'-(1-nitro-9-acridinyl)-,dihydrochloride | Unknown | |
| 645806 | 8.32 | 0.04 | 6.89 | 8.97 | |
-0.18 | -0.70 | 9-Acridineamine, N-[2-[bis(2-hydroxyethyl)amino]ethyl]- 1-nitro-, dihydrochloride | ||
| 645807 | 7.95 | 0.05 | 7.00 | 8.87 | |
-0.25 | -0.67 | ANTINEOPLASTIC-645807 | Unknown | |
| 649890 | 7.35 | 0.03 | 6.51 | 7.74 | |
0.34 | -0.67 | Alvocidib Hydrochloride | Clinical trial | STK |
| 650395 | 8.51 | 0.03 | 7.71 | 9.02 | |
-0.11 | -0.65 | Tyloindicine H | Unknown | |
| 650396 | 8.34 | 0.02 | 7.68 | 8.76 | |
-0.26 | -0.95 | Tyloindicine I | ||
| 664215 | 6.54 | 0.05 | 5.92 | 7.40 | |
0.38 | 0.05 | Chloro-methoxy-tetrangulol | Unknown | |
| 668360 | 7.67 | 0.05 | 6.43 | 8.00 | |
-0.47 | -0.63 | Ethanone, 1,1'-[(1,1'-biphenyl)-2,2'-diyl] bis[2-(triphenylphosphoranylidene)- | Unknown | |
| 671196 | 6.41 | 0.03 | 6.08 | 7.22 | |
0.29 | -0.22 | Elsinochrome B | Unknown | |
| 671197 | 6.09 | 0.03 | 5.61 | 6.62 | |
0.34 | -0.34 | Elsinochrome C | Unknown | |
| 673792 | 8.03 | 0.04 | 6.32 | 8.66 | |
-0.15 | -0.84 | 9-Acridinamine, N-[2-[(2-hydroxyethyl)amino]ethyl]-1-nitro- | ||
| 673793 | 7.56 | 0.05 | 6.16 | 8.00 | |
-0.17 | -0.83 | 9-Acridinamine, N-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-methoxy-1-nitro- | Unknown | |
| 674067 | 5.85 | 0.05 | 5.70 | 6.75 | |
-0.55 | -1.22 | Bicyclo[2.2.1]heptan-2-amine, N,N'-(1,3-phenylene)bis[3-(5-methoxy-1H-indol-3-yl)-, stereoisomer | Unknown | |
| 674104 | 6.13 | 0.04 | 5.57 | 6.64 | |
-0.68 | -1.20 | 2-Acetylimidazo[4,5-b]pyridin 4 p-nitrophenyl 3 thio-semicarbazone | ||
| 674350 | 6.74 | 0.04 | 6.00 | 7.69 | |
-0.39 | -0.52 | 3,6-Dimethylthio-dihydrotetrazine | ||
| 674351 | 6.58 | 0.03 | 6.01 | 7.24 | |
0.10 | -0.41 | 1,4-Dimethoxy-7-bromo-5H-benzocycloheptene | ||
| 674699 | 7.77 | 0.05 | 6.04 | 8.00 | |
-0.26 | -0.94 | 9-[3-[N-(2-N,N-Dimethylamino)ethyl]aminopropyl]amino- 1-nitroacridine.3HCl | Unknown | |
| 678913 | 6.13 | 0.04 | 5.52 | 6.84 | |
-0.28 | -0.81 | 4-Acridinecarboxamide, 1-chloro-N-[2-(dimethylamino) ethyl]-, dihydrochloride | Unknown | |
| 679748 | 6.66 | 0.05 | 5.72 | 7.70 | |
0.17 | -0.26 | [1,1'-Binaphthalene]-3,3',4,4'-tetrone, 2,2',6,6'-tetramethyl- | Unknown | |
| 695589 | 6.75 | 0.05 | 5.74 | 7.79 | |
0.20 | -1.13 | 6-Amino-3-chlormethyl-1-[(5-methoxyindol-2-yl)-carbonyl] indoline | ||
| 702015 | 6.48 | 0.04 | 5.78 | 6.89 | |
-0.60 | -1.47 | 1H-Indole-2-carboxylic acid, 2,3,5,11a-tetrahydro-7-methoxy-5-oxo- 1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl ester, (11aS)- | ||
| 706126 | 6.84 | 0.03 | 6.36 | 7.38 | |
0.14 | -0.64 | (2R,3S,4S)-3,4-O-Diacetyl-3,4-dihydroxy-2-(p-methoxybenzyl)-pyrrolidine hydrochloride | ||
| 708472 | 6.11 | 0.03 | 5.63 | 6.51 | |
0.63 | -0.86 | Beauvericin (8CI, 9CI) | ||
| 711945 | 8.00 | 0.03 | 7.08 | 8.00 | |
0.20 | -0.87 | Acetamide, N,N'-[1,5-dioxo-1,5-pentanediyldi[1-(chloromethyl)- 2,3-dihydro-5-hydroxy-1H-benz[e]indole-3,7-diyl]]bis- | ||
| 711948 | 8.00 | 0.04 | 6.17 | 8.00 | |
0.20 | -0.87 | Acetamide, N,N'-[1,8-dioxo-1,8-octanediyldi[1-(chloromethyl)- 2,3-dihydro-5-hydroxy-1H-benz[e]indole-3,7-diyl]]bis- | ||
| 716802 | 7.55 | 0.02 | 6.84 | 8.00 | |
-0.01 | -0.71 | Dibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-2,3,6,7-tetramethoxy-, (13aS-trans)- | ||
| 740043 | 6.04 | 0.04 | 5.43 | 6.57 | |
-0.71 | -1.37 | 7-bromo-indirubin with water-solubilizing extension on position 3' | ||
| 740383 | 6.63 | 0.05 | 5.78 | 7.24 | |
-0.47 | -0.95 | 3,7-di(trifluoromethyl)-2-(thien-2-ylcarbonyl)quioxaline 1,4-dioxide | ||
| 741425 | 6.05 | 0.05 | 5.47 | 6.76 | |
-0.36 | -0.76 | 3,7-di(trifluoromethyl)-2-naftoylquioxaline 1,4-dioxide | ||
| 742293 | 6.10 | 0.05 | 5.55 | 7.11 | |
-0.65 | -1.47 | (11aS)-8-4-[4-(1,3-benzothiazol-2-yl)phenoxy]butoxy-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 742296 | 6.91 | 0.05 | 6.03 | 7.88 | |
-0.64 | -1.44 | (11aS)-8-(5-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentyloxy)-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 742543 | 6.58 | 0.05 | 5.72 | 7.21 | |
-0.05 | -0.72 | Naphth[1',2':4,5]imidazo[1,2-a]pyridine-5,6-dione, 9-methyl- | ||
| 743121 | 7.58 | 0.04 | 6.43 | 7.98 | |
-0.69 | -1.62 | (11aS)-7-methoxy-8-3-[4-(4-quinazolinyl)piperazino]propoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5-one | ||
| 743122 | 6.62 | 0.03 | 5.77 | 7.24 | |
-1.08 | -1.74 | N1-[4-chloro-2-(2-chlorobenzyl)phenyl]-2-[4-(5-[-(11aS)-7-methoxy-5-oxo-2,3,5,11a,-tetrahydro-1H-benzo[e]pyrrolo[1,2-a] [1,4]diazepin-8-yl]oxybutyl)piperazino]acetamide | ||
| 743134 | 6.59 | 0.04 | 5.98 | 7.35 | |
-1.09 | -1.75 | N1-[4-chloro-2-(2-cholrobenzoyl)phenyl]-2-[4-(6-[(11aS)-7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yl]oxyhexyl)piperazino]acetamide | ||
| 743135 | 7.60 | 0.04 | 6.42 | 8.00 | |
-0.74 | -1.59 | (11aS)-7-methoxy-8-(5-[4-(4-quinazolinyl)piperazino]pentyloxy)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 744023 | 7.38 | 0.05 | 6.46 | 7.73 | |
-0.51 | -1.25 | (11aS)-8-(3-{4-[(E)-3-(2-hydroxyphenyl)-3-oxo-1-propenyl]-2-methoxyphenoxy}propoxy)-7-methoxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 744327 | 7.54 | 0.04 | 6.41 | 8.00 | |
-0.76 | -1.62 | 7-methoxy-8-[(5-2-methoxy-4-[(E)-3-(2,4-dimethyl-3-quinolyl)-3-oxo-1-propenyl]phenoxypentyl)oxy]-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 744332 | 6.59 | 0.03 | 5.71 | 6.86 | |
-0.64 | -1.36 | (11aS)-7-methoxy-8-6-[4-(2-methyl-4-oxo-3,4-dihydro-3-quinazolinyl)phenoxy]pentyloxy-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 744336 | 6.56 | 0.04 | 5.55 | 6.92 | |
-0.50 | -1.57 | (11aS)-7-methoxy-8-(4-2-methoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3-isoxazolyl]phenoxybutoxy)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 744989 | 6.40 | 0.05 | 5.52 | 6.73 | |
-0.72 | -1.61 | 7-methoxy-8-[(5-2-methoxy-4-[(E)-3-(2,4-dimethyl-3-quinolyl)-3-oxo-1-propenyl]phenoxybutyl)oxy]-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one | ||
| 745355 | 6.45 | 0.04 | 5.79 | 7.16 | |
-0.53 | -1.42 | 7-methoxy-8-(4-2-methoxy-4-[(10-oxo-9,10-dihydro-9-nthracenyliden)methyl] | ||
| 745357 | 6.66 | 0.04 | 5.76 | 6.77 | |
-0.14 | -0.61 | Bispurines | ||
| 749673 | 6.25 | 0.05 | 5.37 | 7.17 | |
-0.71 | -1.29 | N1-(2,15-dioxo-1-(pyren-1-yl)-6,9,12-trioxa-3,16-diazanonadecan-19-yl)-N1-methyl-N3-(2-(naphthalen-2-yl)quinolin-4-yl)propane-1,3-diaminium bromide | ||
| 750213 | 7.04 | 0.05 | 5.82 | 7.55 | |
-0.08 | -0.66 | 4-(2-hydroxyethyl)-10-phenyl-3,4,6,7,8,10-hexahydro-1H-cyclopenta[g]furo[3,4-b]quinolin-1-one | ||
| 751249 | 7.98 | 0.02 | 7.15 | 8.00 | |
-0.76 | -1.45 | BEZ235 | Clinical trial | STK |
| 751286 | 6.40 | 0.03 | 5.29 | 6.61 | |
-0.55 | -1.46 | 5-Methyl-3-(2-(pyridin-2ylmethyl)hydrazinyl)-5H-[1,2,4]triazino[5,6-b]indole, trihydrochloride | ||
| 751342 | 6.80 | 0.04 | 6.17 | 7.50 | |
-0.33 | -1.25 | 12H-Benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide, N-[2(dimethylamino)ethyl]-12-oxo |
nsc_info.head()
| Drug name | FDA Status | Mechanism of Action | |
|---|---|---|---|
| NSC # | |||
| 1 | p-Benzoquinone, 2-methyl- (8CI) | NaN | NaN |
| 1 | p-Benzoquinone, 2-methyl- (8CI) | NaN | NaN |
| 1 | p-Benzoquinone, 2-methyl- (8CI) | NaN | NaN |
| 17 | 4-AMINO-3-PENTADECYLPHENOL | NaN | NaN |
| 17 | 4-AMINO-3-PENTADECYLPHENOL | NaN | NaN |